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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:12:35 UTC

Update Date

2022-03-07 02:55:34 UTC

HMDB ID

HMDB0037941

Secondary Accession Numbers

HMDB37941

Metabolite Identification

Common Name

Ergosterol peroxide

Description

Ergosterol peroxide, also known as 5a,8a-peroxyergosterol, belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position. Ergosterol peroxide is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241214502D          

 31 35  0  0  0  0            999 V2000
   -3.7070   -0.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7070   -1.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9928   -2.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2799   -1.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2799   -0.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9928   -0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656   -2.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8525   -1.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8525   -0.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656   -0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1412   -0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1412    0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 31  1  0  0  0  0
M  END

HMDB0037941
     RDKit          3D
Ergosterol peroxide
 75 79  0  0  0  0  0  0  0  0999 V2000
    7.8596    1.3330   -0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241214502D          

 31 35  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0037941

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(C)\C=C\C(C)C1CCC2C1(C)CCC1C3(C)CCC(O)CC33OOC21C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,15-16,18-24,29H,9-14,17H2,1-6H3/b8-7+

> <INCHI_KEY>
VXOZCESVZIRHCJ-BQYQJAHWSA-N

> <FORMULA>
C28H44O3

> <MOLECULAR_WEIGHT>
428.6472

> <EXACT_MASS>
428.329045274

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
51.74645865646431

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(3E)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0¹,⁹.0²,⁶.0¹⁰,¹⁵]nonadec-18-en-13-ol

> <ALOGPS_LOGP>
6.27

> <JCHEM_LOGP>
6.347938847666668

> <ALOGPS_LOGS>
-7.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.1490254826832

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7336162538743682

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
126.82409999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(3E)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0¹,⁹.0²,⁶.0¹⁰,¹⁵]nonadec-18-en-13-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037941
     RDKit          3D
Ergosterol peroxide
 75 79  0  0  0  0  0  0  0  0999 V2000
    7.8596    1.3330   -0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5686    0.5253   -0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8065   -0.9437   -0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    0.9175    0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6683    0.6607    1.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6061    0.0747    0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631    0.7044    0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1050    0.0220    0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776   -1.4168    1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4077    0.3213   -0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2299    1.8419   -0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1390    2.0190    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888    0.9472   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0563   -0.2141   -0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1239   -0.7541   -2.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478   -1.3661    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612   -1.6706   -0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7155   -0.5822    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797    0.7928   -0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203    1.7054    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9630    1.4057    1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7401    0.7151    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1864    0.7482    0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9550   -0.4795   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1891   -0.3921    0.6875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3128   -1.7575    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8685   -1.6240    0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1888   -0.6949   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4997   -1.0053   -1.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3425    1.4267   -1.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1314    1.1402   -1.4249 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5304    2.4067   -0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4035    0.9955   -1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4679    1.2627    0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    0.8518   -1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9418   -1.3958   -1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393   -1.4628    0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6806   -1.0761   -1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6290    1.9892    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2400   -0.2810    1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9545    0.5629    2.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3307    1.5427    2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6730   -0.9804    0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4496    1.7861    0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6446    0.5068    1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1957   -1.5649    1.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058   -1.8413    1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4605   -2.0188    0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417    0.0605   -1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    2.4631   -0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0891    2.0339   -1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5715    3.0137   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935    1.7716    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8265    1.3584   -1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9818   -0.2939   -2.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271   -1.8441   -2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7729   -0.4686   -2.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824   -2.2576   -0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843   -1.1719    1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219   -1.7806   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557   -2.6215    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6172   -0.6480    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0983    2.4648    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3763    1.6297    2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3573    0.9720    1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6638    1.6044   -0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2616   -0.5116   -1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6849    0.3367    0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8237   -2.2128    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4966   -2.5120   -0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4110   -2.6317    0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8217   -1.1340    1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1181   -0.2084   -2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6030   -1.1129   -2.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0448   -1.9826   -1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 22 30  1  0
 30 31  1  0
 14 10  1  0
 28 18  1  0
 19 13  1  0
 28 22  1  0
 31 19  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 15 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 20 63  1  0
 21 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.920  -1.535   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.920  -3.076   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.587  -3.847   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.256  -3.076   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.256  -1.535   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.587  -0.767   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.922  -3.847   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.591  -3.076   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.591  -1.535   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.922  -0.767   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.264  -0.767   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.264   0.767   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.591   1.532   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.922   0.767   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.193  -1.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.090   0.001   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.193   1.237   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -8.256  -3.847   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.256   0.006   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.485  -1.740   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.396  -2.830   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.264   2.309   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.671   2.701   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.641   3.847   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.179   3.020   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.209   1.874   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.717   2.193   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.748   1.047   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.195   3.657   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.270  -0.417   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.256   1.365   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7   20                                             
CONECT    5    4    6   10   19                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   21                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15                                                  
CONECT   12   11   13   17   22                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   23                                                  
CONECT   18    2                                                            
CONECT   19    5                                                            
CONECT   20    4   21                                                       
CONECT   21    9   20                                                       
CONECT   22   12                                                            
CONECT   23   17   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   30   31                                                  
CONECT   29   27                                                            
CONECT   30   28                                                            
CONECT   31   28                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

COMPND    HMDB0037941
HETATM    1  C1  UNL     1       7.860   1.333  -0.616  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.569   0.525  -0.509  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.807  -0.944  -0.642  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.849   0.917   0.747  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.668   0.661   1.991  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.606   0.075   0.827  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.463   0.704   0.815  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.105   0.022   0.889  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.278  -1.417   1.257  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.408   0.321  -0.366  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.230   1.842  -0.576  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.139   2.019   0.084  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.889   0.947  -0.730  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.056  -0.214  -0.654  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.124  -0.754  -2.119  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.448  -1.366   0.131  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.861  -1.671  -0.461  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.715  -0.582   0.085  1.00  0.00           C  
HETATM   19  C19 UNL     1      -2.280   0.793  -0.360  1.00  0.00           C  
HETATM   20  C20 UNL     1      -2.720   1.705   0.775  1.00  0.00           C  
HETATM   21  C21 UNL     1      -3.963   1.406   1.153  1.00  0.00           C  
HETATM   22  C22 UNL     1      -4.740   0.715   0.079  1.00  0.00           C  
HETATM   23  C23 UNL     1      -6.186   0.748   0.325  1.00  0.00           C  
HETATM   24  C24 UNL     1      -6.955  -0.480  -0.003  1.00  0.00           C  
HETATM   25  O1  UNL     1      -8.189  -0.392   0.688  1.00  0.00           O  
HETATM   26  C25 UNL     1      -6.313  -1.758   0.430  1.00  0.00           C  
HETATM   27  C26 UNL     1      -4.869  -1.624   0.780  1.00  0.00           C  
HETATM   28  C27 UNL     1      -4.189  -0.695  -0.194  1.00  0.00           C  
HETATM   29  C28 UNL     1      -4.500  -1.005  -1.626  1.00  0.00           C  
HETATM   30  O2  UNL     1      -4.343   1.427  -1.083  1.00  0.00           O  
HETATM   31  O3  UNL     1      -3.131   1.140  -1.425  1.00  0.00           O  
HETATM   32  H1  UNL     1       7.530   2.407  -0.703  1.00  0.00           H  
HETATM   33  H2  UNL     1       8.403   0.996  -1.523  1.00  0.00           H  
HETATM   34  H3  UNL     1       8.468   1.263   0.308  1.00  0.00           H  
HETATM   35  H4  UNL     1       5.941   0.852  -1.365  1.00  0.00           H  
HETATM   36  H5  UNL     1       5.942  -1.396  -1.182  1.00  0.00           H  
HETATM   37  H6  UNL     1       7.039  -1.463   0.293  1.00  0.00           H  
HETATM   38  H7  UNL     1       7.681  -1.076  -1.340  1.00  0.00           H  
HETATM   39  H8  UNL     1       5.629   1.989   0.705  1.00  0.00           H  
HETATM   40  H9  UNL     1       7.240  -0.281   1.944  1.00  0.00           H  
HETATM   41  H10 UNL     1       5.955   0.563   2.835  1.00  0.00           H  
HETATM   42  H11 UNL     1       7.331   1.543   2.189  1.00  0.00           H  
HETATM   43  H12 UNL     1       4.673  -0.980   0.875  1.00  0.00           H  
HETATM   44  H13 UNL     1       3.450   1.786   0.767  1.00  0.00           H  
HETATM   45  H14 UNL     1       1.645   0.507   1.792  1.00  0.00           H  
HETATM   46  H15 UNL     1       3.196  -1.565   1.905  1.00  0.00           H  
HETATM   47  H16 UNL     1       1.406  -1.841   1.800  1.00  0.00           H  
HETATM   48  H17 UNL     1       2.461  -2.019   0.362  1.00  0.00           H  
HETATM   49  H18 UNL     1       2.142   0.060  -1.201  1.00  0.00           H  
HETATM   50  H19 UNL     1       2.003   2.463  -0.215  1.00  0.00           H  
HETATM   51  H20 UNL     1       1.089   2.034  -1.672  1.00  0.00           H  
HETATM   52  H21 UNL     1      -0.572   3.014  -0.145  1.00  0.00           H  
HETATM   53  H22 UNL     1      -0.094   1.772   1.143  1.00  0.00           H  
HETATM   54  H23 UNL     1      -0.826   1.358  -1.783  1.00  0.00           H  
HETATM   55  H24 UNL     1       0.982  -0.294  -2.651  1.00  0.00           H  
HETATM   56  H25 UNL     1       0.327  -1.844  -2.104  1.00  0.00           H  
HETATM   57  H26 UNL     1      -0.773  -0.469  -2.681  1.00  0.00           H  
HETATM   58  H27 UNL     1       0.182  -2.258  -0.064  1.00  0.00           H  
HETATM   59  H28 UNL     1      -0.684  -1.172   1.191  1.00  0.00           H  
HETATM   60  H29 UNL     1      -1.822  -1.781  -1.535  1.00  0.00           H  
HETATM   61  H30 UNL     1      -2.156  -2.622   0.033  1.00  0.00           H  
HETATM   62  H31 UNL     1      -2.617  -0.648   1.211  1.00  0.00           H  
HETATM   63  H32 UNL     1      -2.098   2.465   1.185  1.00  0.00           H  
HETATM   64  H33 UNL     1      -4.376   1.630   2.121  1.00  0.00           H  
HETATM   65  H34 UNL     1      -6.357   0.972   1.419  1.00  0.00           H  
HETATM   66  H35 UNL     1      -6.664   1.604  -0.208  1.00  0.00           H  
HETATM   67  H36 UNL     1      -7.262  -0.512  -1.090  1.00  0.00           H  
HETATM   68  H37 UNL     1      -8.685   0.337   0.263  1.00  0.00           H  
HETATM   69  H38 UNL     1      -6.824  -2.213   1.330  1.00  0.00           H  
HETATM   70  H39 UNL     1      -6.497  -2.512  -0.386  1.00  0.00           H  
HETATM   71  H40 UNL     1      -4.411  -2.632   0.798  1.00  0.00           H  
HETATM   72  H41 UNL     1      -4.822  -1.134   1.795  1.00  0.00           H  
HETATM   73  H42 UNL     1      -5.118  -0.208  -2.124  1.00  0.00           H  
HETATM   74  H43 UNL     1      -3.603  -1.113  -2.268  1.00  0.00           H  
HETATM   75  H44 UNL     1      -5.045  -1.983  -1.717  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4   35
CONECT    3   36   37   38
CONECT    4    5    6   39
CONECT    5   40   41   42
CONECT    6    7    7   43
CONECT    7    8   44
CONECT    8    9   10   45
CONECT    9   46   47   48
CONECT   10   11   14   49
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14   19   54
CONECT   14   15   16
CONECT   15   55   56   57
CONECT   16   17   58   59
CONECT   17   18   60   61
CONECT   18   19   28   62
CONECT   19   20   31
CONECT   20   21   21   63
CONECT   21   22   64
CONECT   22   23   28   30
CONECT   23   24   65   66
CONECT   24   25   26   67
CONECT   25   68
CONECT   26   27   69   70
CONECT   27   28   71   72
CONECT   28   29
CONECT   29   73   74   75
CONECT   30   31
END

HMDB0037941
     RDKit          3D
Ergosterol peroxide
 75 79  0  0  0  0  0  0  0  0999 V2000
    7.8596    1.3330   -0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5686    0.5253   -0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8065   -0.9437   -0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    0.9175    0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6683    0.6607    1.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6061    0.0747    0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631    0.7044    0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1050    0.0220    0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776   -1.4168    1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4077    0.3213   -0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2299    1.8419   -0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1390    2.0190    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888    0.9472   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0563   -0.2141   -0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1239   -0.7541   -2.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478   -1.3661    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612   -1.6706   -0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7155   -0.5822    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797    0.7928   -0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203    1.7054    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9630    1.4057    1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7401    0.7151    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1864    0.7482    0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9550   -0.4795   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1891   -0.3921    0.6875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3128   -1.7575    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8685   -1.6240    0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1888   -0.6949   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4997   -1.0053   -1.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3425    1.4267   -1.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1314    1.1402   -1.4249 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5304    2.4067   -0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4035    0.9955   -1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4679    1.2627    0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    0.8518   -1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9418   -1.3958   -1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393   -1.4628    0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6806   -1.0761   -1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6290    1.9892    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2400   -0.2810    1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9545    0.5629    2.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3307    1.5427    2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6730   -0.9804    0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4496    1.7861    0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6446    0.5068    1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1957   -1.5649    1.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058   -1.8413    1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4605   -2.0188    0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417    0.0605   -1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    2.4631   -0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0891    2.0339   -1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5715    3.0137   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935    1.7716    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8265    1.3584   -1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9818   -0.2939   -2.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271   -1.8441   -2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7729   -0.4686   -2.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824   -2.2576   -0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843   -1.1719    1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219   -1.7806   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557   -2.6215    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6172   -0.6480    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0983    2.4648    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3763    1.6297    2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3573    0.9720    1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6638    1.6044   -0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2616   -0.5116   -1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6849    0.3367    0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8237   -2.2128    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4966   -2.5120   -0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4110   -2.6317    0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8217   -1.1340    1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1181   -0.2084   -2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6030   -1.1129   -2.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0448   -1.9826   -1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 22 30  1  0
 30 31  1  0
 14 10  1  0
 28 18  1  0
 19 13  1  0
 28 22  1  0
 31 19  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 15 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 20 63  1  0
 21 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(-)-5alpha,8alpha-Epidioxyergosta-6,22-dien-3beta-ol	HMDB
5a,8a-Peroxyergosterol	HMDB
5alpha,8alpha-Epidioxyergosta-6,22-dien-3beta-ol	HMDB
Ergosterol 5alpha ,8alpha -epidioxide	HMDB
Ergosterol endoperoxide	HMDB
ERGOSTEROL-5,8-peroxide	HMDB
O-(Trifluoromethyl)cinnamic acid	HMDB
Peroxyergosterol	HMDB
3-Hydroxy-5,7-epidioxyergosta-6,22-diene	MeSH
Ergosterol peroxide	MeSH
5,8-Epidioxyergosta-6,22-dien-3-ol	MeSH

Chemical Formula

C₂₈H₄₄O₃

Average Molecular Weight

428.6472

Monoisotopic Molecular Weight

428.329045274

IUPAC Name

5-[(3E)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0¹,⁹.0²,⁶.0¹⁰,¹⁵]nonadec-18-en-13-ol

Traditional Name

5-[(3E)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0¹,⁹.0²,⁶.0¹⁰,¹⁵]nonadec-18-en-13-ol

CAS Registry Number

2061-64-5

SMILES

CC(C)C(C)\C=C\C(C)C1CCC2C1(C)CCC1C3(C)CCC(O)CC33OOC21C=C3

InChI Identifier

InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,15-16,18-24,29H,9-14,17H2,1-6H3/b8-7+

InChI Key

VXOZCESVZIRHCJ-BQYQJAHWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergostane steroids

Alternative Parents

Substituents

Ergostane-skeleton
Ortho-dioxane
Cyclic alcohol
Dialkyl peroxide
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (HMDB: HMDB0037941)

Tissue substructure

Hepatic tissue (HMDB: HMDB0037941)

Cellular substructure

Membrane (HMDB: HMDB0037941)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037941)

Source

Endogenous

Endogenous (HMDB: HMDB0037941)

Plant

Plant (HMDB: HMDB0037941)

Animal

Animal (HMDB: HMDB0037941)

Exogenous

Food

Food (HMDB: HMDB0037941)

Fruit

Tropical fruit

Pineapple (FooDB: FOOD00012)

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0037941)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0037941)

Cellular process

Cell signaling (HMDB: HMDB0037941)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0037941)

Role

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	181.5 - 183 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.0e-05 g/L	ALOGPS
logP	6.27	ALOGPS
logP	6.35	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	15.15	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	126.82 m³·mol⁻¹	ChemAxon
Polarizability	51.75 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	201.459	31661259
DarkChem	[M-H]-	196.013	31661259
DeepCCS	[M-2H]-	237.784	30932474
DeepCCS	[M+Na]+	213.011	30932474
AllCCS	[M+H]+	209.5	32859911
AllCCS	[M+H-H2O]+	207.4	32859911
AllCCS	[M+NH4]+	211.4	32859911
AllCCS	[M+Na]+	211.9	32859911
AllCCS	[M-H]-	211.6	32859911
AllCCS	[M+Na-2H]-	213.3	32859911
AllCCS	[M+HCOO]-	215.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ergosterol peroxide	CC(C)C(C)\C=C\C(C)C1CCC2C1(C)CCC1C3(C)CCC(O)CC33OOC21C=C3	3158.5	Standard polar	33892256
Ergosterol peroxide	CC(C)C(C)\C=C\C(C)C1CCC2C1(C)CCC1C3(C)CCC(O)CC33OOC21C=C3	2762.8	Standard non polar	33892256
Ergosterol peroxide	CC(C)C(C)\C=C\C(C)C1CCC2C1(C)CCC1C3(C)CCC(O)CC33OOC21C=C3	3270.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ergosterol peroxide,1TMS,isomer #1	CC(C)C(C)/C=C/C(C)C1CCC2C1(C)CCC1C23C=CC2(CC(O[Si](C)(C)C)CCC12C)OO3	3436.5	Semi standard non polar	33892256
Ergosterol peroxide,1TBDMS,isomer #1	CC(C)C(C)/C=C/C(C)C1CCC2C1(C)CCC1C23C=CC2(CC(O[Si](C)(C)C(C)(C)C)CCC12C)OO3	3663.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ergosterol peroxide GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-4139600000-bf51b0c470350fcc4ce8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ergosterol peroxide GC-MS (1 TMS) - 70eV, Positive	splash10-0550-6123900000-b90973cd078772a8040c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ergosterol peroxide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ergosterol peroxide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergosterol peroxide 10V, Positive-QTOF	splash10-01t9-2003900000-953a700ae3598966539f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergosterol peroxide 20V, Positive-QTOF	splash10-01si-9127300000-48fde4c74b50ad587c31	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergosterol peroxide 40V, Positive-QTOF	splash10-001i-9211000000-f87e52d049f1289db433	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergosterol peroxide 10V, Negative-QTOF	splash10-004i-0000900000-b73c27ef3ea74e4f608d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergosterol peroxide 20V, Negative-QTOF	splash10-004i-0000900000-683bc8b3fbffa21c951a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergosterol peroxide 40V, Negative-QTOF	splash10-03xr-2109300000-b697bd4f4f99d7ebd816	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergosterol peroxide 10V, Negative-QTOF	splash10-004i-0000900000-a509d4af6bebc9e05806	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergosterol peroxide 20V, Negative-QTOF	splash10-004i-0000900000-05d54a7a2455837a10b6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergosterol peroxide 40V, Negative-QTOF	splash10-004i-0004900000-a8e48b04e5967d8f9a9d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergosterol peroxide 10V, Positive-QTOF	splash10-004i-1004900000-229021979d94041202c0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergosterol peroxide 20V, Positive-QTOF	splash10-0a7i-9024300000-3246138577eb2aa6f147	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ergosterol peroxide 40V, Positive-QTOF	splash10-0a59-9100000000-6daaf016dca71b0948b9	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017110

KNApSAcK ID

C00030200

Chemspider ID

4528211

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ergosterol peroxide

METLIN ID

Not Available

PubChem Compound

5379713

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Dias DA, Urban S: HPLC and NMR studies of phenoxazone alkaloids from Pycnoporus cinnabarinus. Nat Prod Commun. 2009 Apr;4(4):489-98. [PubMed:19475991 ]
Duarte N, Ferreira MJ, Martins M, Viveiros M, Amaral L: Antibacterial activity of ergosterol peroxide against Mycobacterium tuberculosis: dependence upon system and medium employed. Phytother Res. 2007 Jul;21(7):601-4. [PubMed:17357175 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Ergosterol peroxide (HMDB0037941)

MOL for HMDB0037941 (Ergosterol peroxide)

3D MOL for HMDB0037941 (Ergosterol peroxide)

3D SDF for HMDB0037941 (Ergosterol peroxide)

3D-SDF for HMDB0037941 (Ergosterol peroxide)

PDB for HMDB0037941 (Ergosterol peroxide)

3D PDB for HMDB0037941 (Ergosterol peroxide)

SMILES for HMDB0037941 (Ergosterol peroxide)

INCHI for HMDB0037941 (Ergosterol peroxide)

Structure for HMDB0037941 (Ergosterol peroxide)

3D Structure for HMDB0037941 (Ergosterol peroxide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra